1-(butan-2-ylamino)-4-methylpent-4-en-2-one

C10H19NO — CID 116556260

IUPAC1-(butan-2-ylamino)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CNC(C)CC
InChIInChI=1S/C10H19NO/c1-5-9(4)11-7-10(12)6-8(2)3/h9,11H,2,5-7H2,1,3-4H3
InChIKeySRPMBWLTUJRQAB-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.91
Rot. Bonds6

About 1-(butan-2-ylamino)-4-methylpent-4-en-2-one

1-(butan-2-ylamino)-4-methylpent-4-en-2-one (PubChem CID 116556260) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-4-methylpent-4-en-2-one
PubChem CID116556260
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name1-(butan-2-ylamino)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CNC(C)CC
InChIInChI=1S/C10H19NO/c1-5-9(4)11-7-10(12)6-8(2)3/h9,11H,2,5-7H2,1,3-4H3
InChIKeySRPMBWLTUJRQAB-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(prop-2-enylamino)hept-6-en-3-one
CID 51003257
(E)-7-fluoro-4-(propan-2-ylamino)hept-6-en-3-one
CID 168178405
4-Methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
CID 116588692
(4S)-7-methyl-4-(methylamino)oct-6-en-3-one
CID 89057528
3-Methylidene-1-(piperidin-4-ylamino)pentan-2-one
CID 89088891
5-Methyl-4-(methylamino)hepta-5,6-dien-3-one
CID 89207446
4-(Ethylamino)-6-methylhept-6-en-3-one
CID 89317461
(3S)-6-methyl-3-(methylamino)hept-5-en-2-one
CID 90205979
3-(2-Methylprop-2-enylamino)hexan-2-one
CID 91513290
2-Methyl-5-(propan-2-ylamino)pent-1-en-3-one
CID 116556423
2-Methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
2-Methyl-4-[(4-methyl-3-oxopent-4-en-2-yl)amino]pent-1-en-3-one
CID 117604668

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-4-methylpent-4-en-2-one?
The IUPAC name of 1-(butan-2-ylamino)-4-methylpent-4-en-2-one (CID 116556260) is 1-(butan-2-ylamino)-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-4-methylpent-4-en-2-one is C=C(C)CC(=O)CNC(C)CC.
What is the InChIKey of 1-(butan-2-ylamino)-4-methylpent-4-en-2-one?
The InChIKey is SRPMBWLTUJRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-5-9(4)11-7-10(12)6-8(2)3/h9,11H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(butan-2-ylamino)-4-methylpent-4-en-2-one?
1-(butan-2-ylamino)-4-methylpent-4-en-2-one has a molecular weight of 169.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-4-methylpent-4-en-2-one is sourced from PubChem (CID 116556260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).